Throughout data-driven sciences one is confronted with large amounts of data, which might appear very similar on a first glance. Especially in the realm of molecular dynamics simulations, one readily generates thousands of simulation snapshots, each of which containing the location of thousands of atoms.
Over the years, methods have been developed to often compare a simulation trajectory to single frames or single frames among each other. Sometimes, however, two whole simulation trajectories need to be compared to each other, which makes the choice of measure more ambiguous. To make all choices feasible and assist in the decision, we have crafted SiMBols (SImilarity Measures for biOLogical Systems) that supplies the tools and the framework in an easy-to-use python package. Check out the latest version of SiMBols at our git repository here.